2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one

C17H26ClNO5S — CID 155884403

IUPAC2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCC(=NOC/C=C/Cl)C1=C(O)CC(CC(C)S(=O)(=O)CC)CC1=O
InChIInChI=1S/C17H26ClNO5S/c1-4-14(19-24-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)25(22,23)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14?
InChIKeyGLOKEOJMCXNRJB-JWGBMQLESA-N
MW391.92 g/mol
LogP3.53
Rot. Bonds9

About 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one

2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 155884403) has the molecular formula C17H26ClNO5S and a molecular weight of 391.92 g/mol. Its IUPAC name is 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID155884403
Molecular FormulaC17H26ClNO5S
Molecular Weight391.92 g/mol
Exact Mass391.12
IUPAC Name2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCC(=NOC/C=C/Cl)C1=C(O)CC(CC(C)S(=O)(=O)CC)CC1=O
InChIInChI=1S/C17H26ClNO5S/c1-4-14(19-24-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)25(22,23)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14?
InChIKeyGLOKEOJMCXNRJB-JWGBMQLESA-N
XLogP3.53
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 155884403) is 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one is CCC(=NOC/C=C/Cl)C1=C(O)CC(CC(C)S(=O)(=O)CC)CC1=O.
What is the InChIKey of 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is GLOKEOJMCXNRJB-JWGBMQLESA-N. The full InChI is InChI=1S/C17H26ClNO5S/c1-4-14(19-24-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)25(22,23)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14?.
What are the key properties of 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 391.92 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 155884403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).